Molecular dynamics simulation on deformation behavior of DLC films based on gamma-Fe/CrN matrix
W Shao and ZJ Shi and LX Rao and XL Xing and YF Zhou and QX Yang, MATERIALS TODAY COMMUNICATIONS, 25, 101460 (2020).
In this paper, the nano-indentation deformation behavior of DLC films with three densities (2.0 g/cm(3), 2.8 g/cm(3) and 3.5 g/cm(3)) on gamma-Fe/CrN were simulated by molecular dynamics. Firstly, the energy loss rate, hardness and Young's modulus of gamma-Fe/CrN/DLC film were calculated. Meanwhile, the deformation behavior of DLC films on gamma- Fe/CrN was analyzed by load-depth curve and indentation morphology. Finally, deformation mechanism of DLC film was analyzed by hybridization state and radial distribution function. The results show that, during the loading process, when the indentation depth is 12 angstrom, with the increase of density, the maximum normal loads are 325.4 nN, 550 nN and 428 nN, respectively. After unloading, the residual depths are 5.93 angstrom, 5.91 angstrom and 6.10 angstrom, respectively, which indicates the anti-deformability of DLC film with density of 2.8 g/cm(3) is the highest. Meanwhile, the hardness, Young's modulus of 2.8 g/cm(3) DLC film is the largest. It is also found that the content of sp(3)-C in 2.8g/cm(3) DLC film is highest after unloading, and the position of the first and second nearest neighbor peaks is hardly changed, which further provides the reason that the anti-deformability of 2.8 g/cm(3) DLC film is the highest.
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